1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one

C30H44FN5O2 — CID 110068686

About 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one

1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110068686) has the molecular formula C30H44FN5O2 and a molecular weight of 525.71 g/mol. Its IUPAC name is 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 110068686
• Molecular Formula: C30H44FN5O2
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.35
• IUPAC Name: 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)c2cnc(C(C)C)nc2)Cc2cc(F)ccc21
• InChI: InChI=1S/C30H44FN5O2/c1-21(2)15-28(37)36-14-8-12-34(19-22(3)4)11-7-13-35(20-24-16-26(31)9-10-27(24)36)30(38)25-17-32-29(23(5)6)33-18-25/h9-10,16-18,21-23H,7-8,11-15,19-20H2,1-6H3
• InChIKey: QXEPTZNOVMXSLN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one (CID 110068686) is 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)c2cnc(C(C)C)nc2)Cc2cc(F)ccc21.

What is the InChIKey of 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is QXEPTZNOVMXSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN5O2/c1-21(2)15-28(37)36-14-8-12-34(19-22(3)4)11-7-13-35(20-24-16-26(31)9-10-27(24)36)30(38)25-17-32-29(23(5)6)33-18-25/h9-10,16-18,21-23H,7-8,11-15,19-20H2,1-6H3.

What are the key properties of 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one?

1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 525.71 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110068686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).